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Compound Detail

CHEMBL154613

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CN(C)c1ccc(-c2cc(F)c(NC(=O)C3=C(C(=O)O)CCC3)c(F)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL154613
Phase Preclinical
Structure Type MOL
InChI Key SLMBDHDIKFADEW-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

386.4
MW (Da)
4.20
ALogP
3
HBA
2
HBD
69.6
PSA (Ų)
0.81
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H20F2N2O3
MW 386.40
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.82

Activity Summary

IC50 1 meas. best 6.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydroorotate dehydrogenase (quinone), mitochondrial
CHEMBL1966
 IC50 6.21 6.21 610.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydroorotate dehydrogenase (quinone), mitochondrial IC50 = 610.0 nM 6.21 In vitro inhibitory activity against human dihydroorotate dehydrogenase (DHODH) 14684297

Literature References

PubMed DOI Target Context # Activities
14684297 10.1016/j.bmcl.2003.10.021 Dihydroorotate dehydrogenase (quinone), mitochondrial 1

Data from ChEMBL 36 via Core Engine